Structure of PDB 8vre Chain B Binding Site BS03

Receptor Information
>8vre Chain B (length=278) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLYFQSMSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSA
LRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVS
CAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVE
DGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVK
MGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHV
LESGGFRSLLINAVEASCIRTRELQSMA
Ligand information
Ligand IDFPK
InChIInChI=1S/C6H9NO3/c8-4-7-3-1-2-5(7)6(9)10/h4-5H,1-3H2,(H,9,10)/t5-/m0/s1
InChIKeyDHDRGOURKDLAOT-YFKPBYRVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2C1CC(N(C1)C=O)C(=O)O
CACTVS 3.385OC(=O)[CH]1CCCN1C=O
CACTVS 3.385OC(=O)[C@@H]1CCCN1C=O
ACDLabs 12.01O=CN1C(C(=O)O)CCC1
OpenEye OEToolkits 1.9.2C1C[C@H](N(C1)C=O)C(=O)O
FormulaC6 H9 N O3
Name1-formyl-L-proline
ChEMBL
DrugBank
ZINCZINC000002033577
PDB chain8vre Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8vre Screening a knowledge-based library of low molecular weight compounds against the proline biosynthetic enzyme 1-pyrroline-5-carboxylate 1 (PYCR1)
Resolution1.83 Å
Binding residue
(original residue number in PDB)		V231 S233 G236 A237 T238
Binding residue
(residue number reindexed from 1)		V237 S239 G242 A243 T244
Annotation score1
Gene Ontology
Molecular Function
GO:0004735 pyrroline-5-carboxylate reductase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
Biological Process
GO:0006561 proline biosynthetic process
GO:0034599 cellular response to oxidative stress
GO:0051881 regulation of mitochondrial membrane potential
GO:0055129 L-proline biosynthetic process
GO:1903377 negative regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8vre, PDBe:8vre, PDBj:8vre
PDBsum8vre
PubMed39133178
UniProtP32322|P5CR1_HUMAN Pyrroline-5-carboxylate reductase 1, mitochondrial (Gene Name=PYCR1)

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